Dear Peter and Wien2k users, For the spin-orbit case, when we run initso_lapw, we are prompted to choose the moment direction
---->Please select the direction of the moment ( h k l ) I notice that the choices of e.g., (0 0 1) and (0 0 -1) give slight different values. In particular, when I choose (0 0 1), I obtain from LDA+U+SO :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.32640 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = -4.71648 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 4.59939 PROJECTION ON M 4.59939 while with (0 0 -1), I obtain from LDA+U+SO with the rest of conditions the same :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.34861 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = -4.72342 :ORB001: ORBITAL MOMENT: 0.00000 0.00000 4.52838 PROJECTION ON M -4.52838 Should I always use positive values for (h k l)? Or should I choose (0 0 1) when I prepare the spin moment to be up, that is, during the stage of "instgen_lapw -ask" select spinpolarization up, dn or non-magnetic ( u, d, n ) u while (0 0 -1) when I prepare the spin moment to be down, that is, during the stage of "instgen_lapw -ask" select spinpolarization up, dn or non-magnetic ( u, d, n ) d I appreciate if you can share your thought. Thanks, Jianxin _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html